CID 102515027

Acetyl t-2

Structural Information

Molecular Formula
C26H36O10
SMILES
CC1=CC2[C@](C[C@@H]1OC(=O)CC(C)C)(C3([C@@H]([C@H](C(C34CO4)O2)OC(=O)C)OC(=O)C)C)COC(=O)C
InChI
InChI=1S/C26H36O10/c1-13(2)8-20(30)35-18-10-25(11-31-15(4)27)19(9-14(18)3)36-23-21(33-16(5)28)22(34-17(6)29)24(25,7)26(23)12-32-26/h9,13,18-19,21-23H,8,10-12H2,1-7H3/t18-,19?,21+,22+,23?,24?,25+,26?/m0/s1
InChIKey
NOTOVTQRFFVBSB-BLURLISNSA-N
Compound name
[(2R,4S,10R,11S)-10,11-diacetyloxy-2-(acetyloxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-yl] 3-methylbutanoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

4
References

300
Patents

508.23083 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.23811 213.2
[M+Na]+ 531.22005 220.0
[M+NH4]+ 526.26465 220.8
[M+K]+ 547.19399 217.0
[M-H]- 507.22355 220.5
[M+Na-2H]- 529.20550 214.6
[M]+ 508.23028 217.5
[M]- 508.23138 217.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.